MMsINC Database Search


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MMsINC code: MMs00343603

Type: Ionized
Formula: C₁₀H₄Cl₂NO₃-

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)[O-]

InChI:

InChI=1/C10H5Cl2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-4H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5312 kcal/mol

Physical Properties
Molecular Weight: 257.052 g/mol	logS: -4.27776	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 1.90165e-07	Sterimol/B1: 2.09786	Sterimol/B2: 2.09818	Sterimol/B3: 2.49044
Sterimol/B4: 6.18967	Sterimol/L: 14.3739

Surface and Volume Properties
Accessible surface: 413.001	Positive charged surface: 115.02	Negative charged surface: 297.98	Volume: 199.25
Hydrophobic surface: 292.465	Hydrophilic surface: 120.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00343602
ASINEX-ZINC04498606